CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105680_p7 (5896)

Formula C₁₉H₃₆N₄O₆S

MW 448.58

InChIKey QADCUGMZMGDBPV-MDOSNDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -0.2439

PSA 197.77

MR 116.942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.50935

PM7_Total_Energy_ev -5514.87342

PM7_Electronic_Energy_ev -54455.4621

PM7_Dipole_Debye 4.25278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 400.41

PM7_COSMO_Volue_cubic_ang 557.67

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.1442557519980623

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate

SMILES C(=O)(C(CO)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCSC)C(C)CC)C(C)C

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)[NH3+]

InChI 1/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/f/h20-23H

InChI_3D 1S/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t11-,12-,13-,14-,15-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,27,28,30/E:(2,3)(28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;;s11;s1s12;s2;s3;s4s11;s6s7s15;s8s10s16;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;s4;s12;s9s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s29;s20;/rC:;.5,2.5981,0;-1,2.4641,0;-3.5981,2.9641,0;-1,6.4641,0;1.366,2.0981,0;1.7321,.7321,0;-2,4.4641,0;-4.7321,-1,0;-1,5.4641,0;-3.2321,1.5981,0;.366,-1.366,0;-3.7321,.7321,0;-.5,-.866,0;0,1.7321,0;-1,3.4641,0;-2.7321,2.4641,0;.866,1.2321,0;-1,4.4641,0;-1.366,-.366,0;-.5,.866,0;0,3.4641,0;-1.866,1.9641,0;1,0,0;1.5,2.5981,0;-.134,1.9641,0;-3.5981,3.9641,0;-4.4641,2.4641,0;1.2321,-1.866,0;-4.2321,-.134,0;-.5,6.4641,0;-1.5,6.4641,0;-1,6.9641,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;2.1651,.4821,0;1.4821,.299,0;-2,3.9641,0;-2,4.9641,0;-2.5,4.4641,0;-5.1651,-.75,0;-4.9821,-1.433,0;-4.299,-1.25,0;-1.5,5.4641,0;-.5,5.4641,0;-3.6651,1.8481,0;-2.799,1.3481,0;.116,-1.799,0;.616,-.933,0;-3.299,.4821,0;-4.1651,.9821,0;-.75,-1.299,0;-.433,1.9821,0;-1.5,3.4641,0;-2.4821,2.8971,0;.616,.799,0;-.5,4.4641,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.25,3.8971,0;-1.866,1.4641,0;1.2321,-2.366,0;-1.799,-.116,0;

Duplicates CHEMBL105680_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.sdf

Formula	C₁₉H₃₆N₄O₆S
MW	448.58
InChIKey	QADCUGMZMGDBPV-MDOSNDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-0.2439
PSA	197.77
MR	116.942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.50935
PM7_Total_Energy_ev	-5514.87342
PM7_Electronic_Energy_ev	-54455.4621
PM7_Dipole_Debye	4.25278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	400.41
PM7_COSMO_Volue_cubic_ang	557.67
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.1442557519980623
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate
SMILES	C(=O)(C(CO)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCSC)C(C)CC)C(C)C
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)[NH3+]
InChI	1/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/f/h20-23H
InChI_3D	1S/C19H36N4O6S/c1-6-11(4)15(18(27)21-13(19(28)29)7-8-30-5)23-17(26)14(10(2)3)22-16(25)12(20)9-24/h10-15,24H,6-9,20H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t11-,12-,13-,14-,15-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,13,12,18,19,14,17,15,16,1,2,3,4,20,23,21,22,29,24,25,26,27,28,30/E:(2,3)(28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;;s11;s1s12;s2;s3;s4s11;s6s7s15;s8s10s16;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;s4;s12;s9s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s29;s20;/rC:;.5,2.5981,0;-1,2.4641,0;-3.5981,2.9641,0;-1,6.4641,0;1.366,2.0981,0;1.7321,.7321,0;-2,4.4641,0;-4.7321,-1,0;-1,5.4641,0;-3.2321,1.5981,0;.366,-1.366,0;-3.7321,.7321,0;-.5,-.866,0;0,1.7321,0;-1,3.4641,0;-2.7321,2.4641,0;.866,1.2321,0;-1,4.4641,0;-1.366,-.366,0;-.5,.866,0;0,3.4641,0;-1.866,1.9641,0;1,0,0;1.5,2.5981,0;-.134,1.9641,0;-3.5981,3.9641,0;-4.4641,2.4641,0;1.2321,-1.866,0;-4.2321,-.134,0;-.5,6.4641,0;-1.5,6.4641,0;-1,6.9641,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;2.1651,.4821,0;1.4821,.299,0;-2,3.9641,0;-2,4.9641,0;-2.5,4.4641,0;-5.1651,-.75,0;-4.9821,-1.433,0;-4.299,-1.25,0;-1.5,5.4641,0;-.5,5.4641,0;-3.6651,1.8481,0;-2.799,1.3481,0;.116,-1.799,0;.616,-.933,0;-3.299,.4821,0;-4.1651,.9821,0;-.75,-1.299,0;-.433,1.9821,0;-1.5,3.4641,0;-2.4821,2.8971,0;.616,.799,0;-.5,4.4641,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.25,3.8971,0;-1.866,1.4641,0;1.2321,-2.366,0;-1.799,-.116,0;
Duplicates	CHEMBL105680_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105680_p7.sdf